Trackademia

Welcome to Trackademia

The idea behind Trackademia is to build on existing academic databases like Google Scholar and OpenAlex so that you can trust the data and use it for whatever you want. That comes down to two things.

More data, and more ways to use it. We aggregate publication data from every major source into a single dataset and add information pulled from faculty CVs. Then we let you slice it however you want: choose which sources to build from, write your own formulas, weight journals, adjust for department size.

More accurate, and honest about where it isn’t. We focus on a smaller set of schools so we can verify everything carefully. Faculty lists come from department websites rather than being inferred from publication records, so we know who should be in the data before we go looking. When we can’t find data on someone, we record the gap instead of dropping them. Every number comes with a coverage rate you can check against ground truth.

Everything in Trackademia is built from seven units. AI merges duplicate records across sources and tags each publication so these categories hold up:

  • Publication — citation counts, authors, journal, peer review status, and more
  • Publication group — versions of the same work combined into one entity, such as a working paper and the article it became
  • Academic
  • Department
  • University
  • Field
  • Journal

There are two modes. In Database mode you browse the underlying records and filter by any of the seven units. In Analytics mode you get graphs and comparisons, and you switch views to compare two departments, compare one department against the average of the others, or see them all at once. Tabs let you focus on a particular level of the data.

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Academic

Joseph Subotnik

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Academic

RankFull
As of2024 · CV
DepartmentPrinceton Chemistry
UniversityPrinceton
FieldChemistry
Scholarprofile

Totals

Publications251
Citations21,869
h-index57 · Scholar
Citations per year in post1,366.8
Years in post16 from the CV positions

Coverage

Works with a count208 of 251
Share83%

Positions

Professor of Chemistry, Princeton University2024–
Edmund J. and Louise W. Kahn Endowed Term Cha…2018–2024
Professor, University of Pennsylvania2016–
Member Penn Graduate Group in Applied Math an…2016–
Visiting Associate Professor, Stanford Univer…2016–2017
Associate Professor, University of Pennsylvan…2014–2016
Assistant Professor, University of Pennsylvan…2010–2014
Postdoctoral Research Fellow, Northwestern Un…2009–2010
and 3 more

Top venues 23 venues

The 8 holding the most of these works; 15 more hold at least one.

The Journal of Chemical Physics105
Journal of Chemical Theory and Computation29
The Journal of Physical Chemistry A20
The Journal of Physical Chemistry Letters13
Physical Review A7
The Journal of Physical Chemistry C6
APS March Meeting Abstracts5
Physical Chemistry Chemical Physics5

Publications per year

Works this academic published in each year, by the year each work appeared; an undated work is in no year, and a work two colleagues wrote counts for each of them. The kind, works and year filters decide which works are here at all.

Citations per year

Citations received in each year, from this academic’s verified Scholar profile, which counts every citation to everything they ever wrote: no publication filter reaches this line - not the kinds, not the works switch, not the year window on publication - and no journal weight either. It is a profile total, so it does not match the works listed below.

Publications 251 works

Every work these filters select, most cited first and the works with no count at the end: a work nobody has a figure for is unknown, never a zero to be ranked among the works that have one, and it prints an em dash. Each figure is that work’s own citations - Scholar’s count where there is one, else OpenAlex’s - and is not weighted.

YearTitleVenueKindCitations
2015Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.Molecular Physicsarticle3,613
2006Q-Chem 3.0: Advances in Methods and Algorithms in a Modern Quantum Chemistry Program PackagePhysical Chemistry Chemical Physicsarticle3,179
2006Advances in methods and algorithms in a modern quantum chemistry program packagePhysical Chemistry Chemical Physicsarticle3,179
2021Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageThe Journal of Chemical Physicsarticle1,577
2016Understanding The Surface Hopping View of Electronic Transitions and DecoherenceAnnual Review of Physical Chemistryarticle547
2011A New Approach to Decoherence and Momentum Rescaling in the Surface Hopping Algorithm.The Journal of Chemical Physicsarticle357
2008Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization.The Journal of Chemical Physicsarticle329
2016Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic- Inorganic Hybrid PerovskitesJournal of the American Chemical Societyarticle325
2022Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter CouplingAnnual Review of Physical Chemistryarticle257
2013Can We Derive Tully’s Surface-Hopping Algorithm from the Semiclassical Quantum Liouville Equation? Almost, but only with DecoherenceThe Journal of Chemical Physicsarticle250
2012How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence.The Journal of Chemical Physicsarticle193
2006Linear Scaling Density Fitting.The Journal of Chemical Physicsarticle192
2009The Initial and Final States of Electron and Energy Transfer Processes: Diabatization According to System-Solvent Interactions.The Journal of Chemical Physicsarticle185
2016An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale SimulationsJournal of Chemical Theory and Computationarticle183
2006A Near Linear Scaling Smooth Coupled Cluster Algorithm For Electronic Structure.The Journal of Chemical Physicsarticle171
2020On the origin of ground-state vacuum-field catalysis: Equilibrium considerationThe Journal of Chemical Physicsarticle169
2011Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.The Journal of Chemical Physicsarticle159
2011Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus’ Golden-Rule Rate: The Decoherence Problem Cannot Be Ignored.The Journal of Chemical Physicsarticle151
2020Cavity Molecular Dynamics Simulations of Liquid Water under Vibrational Ultrastrong CouplingProceedings of the National Academy of Sciencesarticle149
2005A local correlation model that yields intrinsically smooth potential-energy surfaces.The Journal of Chemical Physicsarticle142
2021Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simula…Angewandte Chemiearticle137
2011Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction.The Journal of Chemical Physicsarticle132
2010Ghost Transmission: How large basis sets can make electron transport calculations worse.The Journal of Chemical Physicsarticle131
2010Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization.The Journal of Physical Chemistry Aarticle131
2017Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron InteractionsPhysical Review Lettersarticle130
2015First-order derivative couplings between excited states from adiabatic TDDFT response theory.The Journal of Chemical Physicsarticle127
2005Fast localized orthonormal virtual orbitals that depend smoothly on nuclear coordinates.The Journal of Chemical Physicsarticle127
2018Perspective: How to Understand Electronic Friction?The Journal of Chemical Physicsarticle125
2011Analytical derivative couplings between configuration-interaction-singles states with built-in electron translation factors for translational invariance.The Journal of Chemical Physicsarticle125
2015The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic CouplingsAccounts of Chemical Researcharticle121
2011Communication: Configuration Interaction Singles Has a Large Systematic Bias Against Charge-Transfer States.The Journal of Chemical Physicsarticle120
2013Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic propertiesThe Journal of Chemical Physicsarticle118
2011Decoherence and surface hopping: "When can averaging over initial conditions help capture the effects of wave packet separation?"The Journal of Chemical Physicsarticle111
2010Augmented Ehrefenst Dynamics Yields a Rate for Surface Hopping.The Journal of Chemical Physicsarticle103
2013Electronic Relaxation in Benzaldehyde evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and PhosphorescenceThe Journal of Physical Chemistry Carticle99
2011Fewest Switches Surface Hopping and Decoherence in Multiple Dimensions.The Journal of Physical Chemistry Aarticle94
2015Surface hopping, transition state theory and decoherence II: Thermal rate constants and detailed balance.The Journal of Chemical Physicsarticle93
2021Electronic spin separation induced by nuclear motion near conical intersectionsNature Communicationsarticle88
2015Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission?The Journal of Physical Chemistry Aarticle86
2004An efficient method for calculating maxima of homogenous functions of orthogonal matrices. Applications to localized occupied orbitals.The Journal of Chemical Physicsarticle83
2021Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorptionThe Journal of Chemical Physicsarticle82
2008The Limits of Local Correlation Theory: Electronic Delocalization and Chemically Smooth Potential Energy Surfaces.The Journal of Chemical Physicsarticle81
2018Universal approach to quantum thermodynamics in the strong coupling regimePhysical review. B./Physical review. Barticle74
2009Nonequilibrium Steady State Transport via the Reduced Density Matrix Operator.The Journal of Chemical Physicsarticle74
2016An assessment of mean-field mixed semiclassical approaches: equilibrium populations and algorithm stabilityThe Journal of Chemical Physicsarticle73
2015Surface hopping with a manifold of electronic states. II. Application to the many- body Anderson-Holstein modelThe Journal of Chemical Physicsarticle73
2015Frictional effects near a metal surfaceThe Journal of Chemical Physicsarticle73
2021Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physicsThe Journal of Chemical Physicsarticle70
2014Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation.The Journal of Chemical Physicsarticle66
2014Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O–O photodissociation channels.The Journal of Chemical Physicsarticle66
2015Derivative Couplings between TD-DFT Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical IntersectionsThe Journal of Physical Chemistry Barticle65
2015Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture.The Journal of Chemical Physicsarticle64
2014The variationally orbital-adapted configuration interaction singles (VOA-CIS) approach to electronically excited states,Journal of Chemical Theory and Computationarticle59
2022Spin polarization through a molecular junction based on nuclear Berry curvature effectsarticle58
2020Feature Article: Nonadiabatic Molecular Dynamics at Metal SurfacesThe Journal of Physical Chemistry Aarticle58
2016A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit.The Journal of Chemical Physicsarticle57
2016Electronic friction near metal surfaces: a case where molecule-metal couplings depend on nuclear coordinates.The Journal of Chemical Physicsarticle55
2019Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emissionThe Journal of Chemical Physicsarticle54
2022Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumpingNature Communicationsarticle53
2018Mixed Quantum Classical Electrodynamics: Understanding Spontaneous Decay and Zero Point Energy.Physical Review Aarticle53
2005A localized basis that allows fast and accurate second order Moller Plesset calculations.The Journal of Chemical Physicsarticle53
2019The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited ConfigurationThe Journal of Physical Chemistry Lettersarticle52
2020Quasiclassical modeling of cavity quantum electrodynamicsPhysical Review Aarticle51
2015Calculating Derivative Couplings between TDHF Excited States with Pseudo-WavefunctionsThe Journal of Physical Chemistry Barticle51
2015Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.The Journal of Chemical Physicsarticle51
2022Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rateThe Journal of Chemical Physicsarticle50
2014Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories.The Journal of Chemical Physicsarticle49
2017Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibriumPhysical Review Barticle48
2014How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state…The Journal of Chemical Physicsarticle48
2010Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling.The Journal of Physical Chemistry Carticle47
2012Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene.The Journal of Physical Chemistry Lettersarticle46
2019An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and “magnetic” forcesThe Journal of Chemical Physicsarticle45
2022Interplay between disorder and collective coherent response: Superradiance and spectral motional narrowing in the time domainPhysical Review Aarticle44
2022Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?The Journal of Chemical Physicsarticle43
2013Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singlesThe Journal of Chemical Physicsarticle43
2012Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost.The Journal of Chemical Physicsarticle43
2020Chemical Reaction Rates for Systems with Spin–Orbit Coupling and an Odd Number of Electrons: Does Berry’s Phase Lead to Meaningful Spin-Dependent Nuclear Dynam…The Journal of Physical Chemistry Aarticle42
2017Birefringent Stable Glass with Predominantly Isotropic Molecular OrientationPhysical Review Lettersarticle42
2016A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states.The Journal of Chemical Physicsarticle42
2023Total angular momentum conservation in ab initio Born-Oppenheimer molecular dynamicsPhysical Review Barticle41
2018Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen’s nonequilibrium Green’s function meth…Physical Review Barticle41
2007Localized Orbital Theory and Ammonia Triborane.Physical Chemistry Chemical Physicsarticle39
2006Advances in quantum chemical methods and algorithms in the Q-Chem 3.0 program packagePhysical Chemistry Chemical Physicsarticle39
2018Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical MethodsThe Journal of Physical Chemistry Aarticle38
2022INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulationsJournal of Chemical Theory and Computationarticle35
2014Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde.Journal of Chemical Theory and Computationarticle35
2014Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer.The Journal of Physical Chemistry Barticle35
2019Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light−Matter Interactions: Understanding Energy ConservationJournal of Chemical Theory and Computationarticle33
2015Surface hopping, transition state theory and decoherence I: Scattering theory and time-reversibility.The Journal of Chemical Physicsarticle33
2024Nature of Polariton Transport in a Fabry-Perot CavityPhysical Review Aarticle32
2023Interplay between disorder, local relaxation, and collective behavior for an ensemble of emitters outside vs inside a cavityPhysical Review Aarticle32
2023Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic moleculesThe Journal of Chemical Physicsarticle32
2022Quantum Simulations of Vibrational Strong Coupling via Path IntegralsThe Journal of Physical Chemistry Lettersarticle32
2015Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra.Journal of Chemical Theory and Computationarticle32
2022A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spinThe Journal of Chemical Physicsarticle31
2018A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transportThe Journal of Chemical Physicsarticle31
2022Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping MethodThe Journal of Physical Chemistry Lettersarticle30
2015Does Nonadiabatic Transition State Theory Make Sense Without Decoherence?The Journal of Physical Chemistry Lettersarticle30
2020A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Triv…Journal of Chemical Theory and Computationarticle28
2019Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping AlgorithmThe Journal of Physical Chemistry Aarticle28
2020Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear VelocitiesJournal of Chemical Theory and Computationarticle27
2017Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master EquationsThe Journal of Chemical Physicsarticle27
2019A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex HamiltoniansThe Journal of Chemical Physicsarticle26
2017Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization FrameworkThe Journal of Physical Chemistry Aarticle26
2017A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic OrbitalsJournal of Chemical Theory and Computationarticle26
2021Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxationJournal of Chemical Theory and Computationarticle25
2021Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic statesThe Journal of Chemical Physicsarticle25
2016Dynamics of Barrier Crossings for the Generalized Anderson Holstein Model: Beyond Electronic Friction and Conventional Surface HoppingJournal of Chemical Theory and Computationarticle25
2013Communication: An Inexpensive, Variational, Almost Black-Box, Almost Size-Consistent, Correction to Configuration Interaction Singles for Valence Excited State…The Journal of Chemical Physicsarticle25
2024Practical Phase-Space Electronic Hamiltonians for Ab Initio DynamicsThe Journal of Chemical Physicsarticle24
2021Antisymmetric Berry frictional force at equilibrium in the presence of spin-orbit couplingPhysical Review Barticle24
2019A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron su…The Journal of Chemical Physicsarticle24
2023Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistencyThe Journal of Chemical Physicsarticle23
2016Molecular Electronic States Near Metal Surfaces at Equilibrium Using Potential of Mean Force and Numerical Renormalization Group Methods: Hysteresis Revisited.The Journal of Chemical Physicsarticle23
2025A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current densityThe Journal of Chemical Physicsarticle22
2021On the inclusion of one double within CIS and TDDFTThe Journal of Chemical Physicsarticle22
2019Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradientsThe Journal of Chemical Physicsarticle22
2019Simple and Efficient Theoretical Approach To Compute 2D Optical SpectraThe Journal of Physical Chemistry Barticle22
2019Ehrenfest+R dynamics II: A semiclassical QED framework for Raman scatteringThe Journal of Chemical Physicsarticle22
2015A Surface Hopping View of Electrochemistry: Non-Equilibrium Electronic Transport through an Ionic Solution with a Classical Master EquationThe Journal of Physical Chemistry Carticle22
2023Chiral molecules to transmit electron spinSciencearticle21
2023Dissociation slowdown by collective optical response under strong coupling conditionsThe Journal of Chemical Physicsarticle20
2022Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic FieldsThe Journal of Physical Chemistry Lettersarticle20
2022Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic DegeneracyJournal of Chemical Theory and Computationarticle20
2011Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles.The Journal of Chemical Physicsarticle20
2024A Simple One-Electron Expression for Electron Rotational FactorsThe Journal of Chemical Physicsarticle19
2024Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic statesThe Journal of Chemical Physicsarticle19
2024Linear and angular momentum conservation in surface hopping methodsThe Journal of Chemical Physicsarticle19
2014Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence.The Journal of Chemical Physicsarticle19
2024Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of FreedomThe Journal of Chemical Physicsarticle18
2020TD-DFT spin-adiabats with analytic nonadiabatic derivative couplingsThe Journal of Chemical Physicsarticle18
2019A practical ansatz for evaluating the electronic friction tensor accurately, efficiently, and in a nearly black-box formatThe Journal of Chemical Physicsarticle18
2018When is electronic friction reliable for dynamics at a molecule-metal interface?Physical Chemistry Chemical Physicsarticle18
2026The phase-space way to electronic structure theory and subsequently chemical dynamicsChemical Physics Reviewsarticle17
2024A phase-space electronic Hamiltonian for vibrational circular dichroismJournal of Chemical Theory and Computationarticle17
2023Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical PairThe Journal of Physical Chemistry Aarticle16
2015Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States.The Journal of Physical Chemistry Aarticle16
2012Optimal diabatic states based on solvation parameters.The Journal of Chemical Physicsarticle16
2025A phase-space view of vibrational energies without the Born–Oppenheimer frameworkJournal of Chemical Theory and Computationarticle15
2025Protein and solvent reorganization drives radical pair stability in avian cryptochrome 4aJournal of the American Chemical Societyarticle15
2024A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effectsThe Journal of Chemical Physicsarticle15
2020On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external…The Journal of Chemical Physicsarticle15
2019A Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet RevisitedThe Journal of Physical Chemistry Lettersarticle15
2025Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potentialThe Journal of Chemical Physicsarticle14
2022On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic StructureThe Journal of Chemical Physicsarticle14
2022Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust…Journal of Chemical Theory and Computationarticle14
2018A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality?The Journal of Physical Chemistry Lettersarticle14
2008Exploring The Accuracy of Relative Molecular Energies With Local Correlation Theory.Journal of Physics Condensed Matterarticle14
2024An electronic phase-space Hamiltonian approach for electronic current density and vibrational circular dichroismThe Journal of Chemical Physicsarticle13
2023Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare- Event Nonadiabatic Transitions in the Condensed PhaseJournal of Chemical Theory and Computationarticle13
2016Comparison between GW and Wave-Function-Based Approaches: Calculating the Ionization Potential and Electron Affinity for 1D Hubbard Chains.The Journal of Physical Chemistry Aarticle13
2015Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical)The Journal of Chemical Physicsarticle13
2025Conical intersections and electronic momentum as viewed from phase space electronic structure theoryThe Journal of Physical Chemistry Lettersarticle12
2019Understanding the Nature of Mean-Field Semiclassical Light-Matter Dynamics: An Investigation of Energy Transfer, Electron-Electron Correlations, External Drivi…Physical Review Aarticle12
2023Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface HoppingJournal of Chemical Theory and Computationarticle11
2023A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping CalculationsJournal of Chemical Theory and Computationarticle11
2015On Surface Hopping and Time-Reversal.The Journal of Physical Chemistry Aarticle11
2025The role of quantum vibronic effects in the spin polarization of charge transport through molecular junctionsThe Journal of Chemical Physicsarticle10
2025A phase-space electronic Hamiltonian for molecules in a static magnetic field. I: Conservation of total pseudomomentum and angular momentumThe Journal of Physical Chemistry Aarticle10
2025Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic InterfacesJournal of Chemical Theory and Computationarticle10
2023Spin-Based Chiral Separations and the Importance of Molecule–Solvent InteractionsThe Journal of Physical Chemistry Carticle10
2021Electronic Structure for Multielectronic Molecules Near a Metal SurfaceThe Journal of Physical Chemistry Carticle10
2020Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effectsThe Journal of Chemical Physicsarticle10
2017Localized diabatization applied to excitons in molecular crystalsThe Journal of Chemical Physicsarticle10
2014Analysis of localized diabatic states beyond the condon approximation for excitation energy transfer processes,The Journal of Physical Chemistry Aarticle10
2025A phase-space electronic Hamiltonian for molecules in a static magnetic field II: Quantum chemistry calculations with gauge invariant atomic orbitalsThe Journal of Physical Chemistry Aarticle9
2024A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electronsThe Journal of Chemical Physicsarticle9
2023Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space TheoryThe Journal of Physical Chemistry Lettersarticle9
2022Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer DynamicsThe Journal of Physical Chemistry Aarticle9
2019Special Topic on Interfacial Electrochemistry and Photo (electro) catalysisThe Journal of Chemical Physicsarticle9
2018Comparison between the Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Ene…Journal of Chemical Theory and Computationarticle9
2025Recovering exact vibrational energies within a phase space electronic structure frameworkJournal of Chemical Theory and Computationarticle8
2023A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hoppingThe Journal of Chemical Physicsarticle8
2020Configuration interaction approaches for solving quantum impurity modelsThe Journal of Chemical Physicsarticle8
2020A “backtracking” correction for the fewest switches surface hopping algorithmThe Journal of Chemical Physicsarticle8
2025Chiral vibrational modes in small moleculesThe Journal of Chemical Physicsarticle7
2023Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed PhaseThe Journal of Physical Chemistry Aarticle7
2023A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein ModelJournal of Chemical Theory and Computationarticle7
2022The parallel-transported (quasi)-diabatic basisThe Journal of Chemical Physicsarticle7
2022Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal SurfacesJournal of Chemical Theory and Computationarticle7
2022Analytical gradients and derivative couplings for the TDDFT-1D methodThe Journal of Chemical Physicsarticle7
2020Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynami…The Journal of Chemical Physicsarticle7
2019Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamicsPhysical Review Aarticle7
2008Multibody Scattering, Correlation, Molecular Conduction and the 0.7 AnomalyThe Journal of Chemical Physicsarticle7
2024Foreword to the special issue chiral induced spin selectivityThe Journal of Chemical Physicsarticle6
2019Modeling Electron Transfer in Diffusive Multidimensional Electrochemical SystemsThe Journal of Physical Chemistry Carticle6
2026Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein–de HaasThe Journal of Physical Chemistry Lettersarticle5
2024On the nature of two-photon transitions for a Collection of Molecules in a Fabry-Perot CavityThe Journal of Chemical Physicsarticle5
2024An Efficient Algorithm for Constrained CASSCF (1, 2) and CASSCF (3, 2) Simulations as Relevant to Electron and Hole Transfer ProblemsJournal of Chemical Theory and Computationarticle5
2024A Constrained CASSCF (2, 2) Approach to Study Electron Transfer between a Molecule and Metal ClusterThe Journal of Physical Chemistry Aarticle5
2024A Phase Space Approach to Vibrational Circular DichroismJournal of Chemical Theory and Computationarticle4
2024Angular momentum transfer between a molecular system and a continuous circularly polarized light field within a semiclassical Born–Oppenheimer surface hopping…Journal of Chemical Theory and Computationarticle4
2023To guess or not to guess excited state amplitudes during optimization and dynamicsThe Journal of Chemical Physicsarticle4
2021A grid-free approach for simulating sweep and cyclic voltammetryThe Journal of Chemical Physicsarticle4
2017The dynamics of charge transfer with and without a barrier: A very simplified model of cyclic voltammetryThe Journal of Chemical Physicsarticle4
2025Evaluating the gradients of localized diabatic state energies and couplings at minimum costThe Journal of Chemical Physicsarticle3
2025Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti+ + CH3OHThe Journal of Physical Chemistry Aarticle3
2025An extremely efficient algorithm for (2, 2) dynamically weighted constrained complete active space calculationsThe Journal of Chemical Physicsarticle3
2025Rectification of vibrational energy transfer in driven chiral moleculesThe Journal of Chemical Physicsarticle3
2024Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 → SH + H ReactionThe Journal of Physical Chemistry Lettersarticle3
2023On the circularly polarized luminescence of individual triplet sublevelsThe Journal of Chemical Physicsarticle3
2026Marcus theory and the condon approximation revisited ii: The horror of triplet energy transferJournal of Chemical Theory and Computationarticle2
2026Marcus theory and the condon approximation revisited i: E-shake and seam samplingJournal of Chemical Theory and Computationarticle2
2025Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF (1, n) and CASSCF (2n− 1, n) simulationsThe Journal of Chemical Physicsarticle2
2026Vibrational angular momentum generation in thermally driven chiral systemsPhysical Review Barticle1
2026Non-resonant Raman optical activity from phase-space electronic structure theoryarticle1
2026Electron transfer, diabatic couplings, and vibronic energy gaps in a phase space electronic structure frameworkThe Journal of Chemical Physicsarticle1
2025Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF (1, n) and cCASSCF (2n-1, n) wavefun…The Journal of Chemical Physicsarticle1
2026Phonon Angular Momentum Generation by Heat Current and Rectified Vibrational Energy Transfer in Driven Chiral Molecules.article
2026Protein·solvent interface controls proton-coupled reactivity in cryptochrome 4aJournal of the American Chemical Societyarticle
2026Constrained CASSCF (2, 2) and Tight-binding Approach to Study Electron Transfer between a Molecule and Metal Clusterarticle
2026Jankunas Dissertation Award (Finalists): A phase-space electronic structure framework to nonadiabatic dynamics and spin chemistryarticle
2026Phase Space Electronic Structure Theory: Diatomic Lambda-Doubling, spin-rotation coupling, and macroscopic Einstein-de Haasarticle
2026CISS and a Phase Space Theory of Electronic Structurearticle
2026Interference-Limited Absorption in Dense Molecular Nanolayers Near Reflecting SurfacesThe Journal of Physical Chemistry Lettersarticle
2025Constrained CASSCF: Probing Charge-Transfer and Non-Adiabatic Dynamics at Ground State Costarticle
2025A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent MoleculesJournal of Chemical Theory and Computationarticle
2023Strong Coupling, Disordered Environments, and Chemistry Under IlluminationAPS March Meeting Abstractsarticle
2022Spin Manipulation through A Molecular Junction Based on Nuclear Berry Curvature EffectAPS March Meeting Abstractsarticle
2021Bob Cave MemorialThe Journal of Physical Chemistry Aarticle
2021Atomistic simulation of vibrational strong light-matter interactionsBulletin of the American Physical Societyarticle
2020Modeling Collective Emission in Cavities by Phase Space TrajectoriesBulletin of the American Physical Societyarticle
2019Nonadiabatic dynamics at metal surfaces: Surface hopping and electronic frictionAPS March Meeting Abstractsarticle
2019Beyond Born-Oppenheimer dynamics at metal surfaces: Surface hopping and electronic frictionarticle
2019Semiclassical energy transfer: What is the right Hamiltonian?article
2018Open challenges in nonadiabatic dynamics: photons and electron-hole pairsAPS March Meeting Abstractsarticle
2017Accelerating the simulation of nonadiabatic dynamics through an efficient augmented surface hopping algorithm in Q-Chemarticle
2017Practical approaches for studying photochemistry of large molecules in solution and some nice applicationsarticle
2017Dynamics of electron transfer near a metals surfacearticle
2017Molecules on metal surfaces: Exciting but highly non-intuitive nonadiabatic dynamicsarticle
2016Rate constants and surface hoppingarticle
2016GW versus wavefunction approachesarticle
2016Detailed balance and nonadiabatic dynamicsarticle
2016Friction near metal surfacesarticle
2016Photoexcited Nuclear Dynamics with Ab Initio Electronic Structure Theory: Is TD-DFT Ready For the Challenge?APS March Meeting Abstractsarticle
2016Mixed semi-classical approaches to nonadiabatic dynamics: Capturing detailed balancearticle
2015Intuitive understanding of electronic relaxation in moleculesarticle
2015Current view of surface hoppingarticle
2015Improving electronic excitation energies and couplingsarticle
2015Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture (vol 142, 234106, 2015)The Journal of Chemical Physicsarticle
2015Surface hopping and spectroscopyarticle
2013Comprehensive analytic-gradient theory for localized-diabatic CIS statesarticle
2012Surface hopping predicts the incorrect scaling for Marcus's electron transfer rate: A new framework for understanding why decoherence is essentialarticle
2012Derivative couplings made more physical-and cheaperarticle
2012Parameter-free ways to understand decoherence in multiple electronic and nuclear dimensionsarticle
2012Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The need for decoherencearticle
2012Solving the decoherence problem in mixed quantum-classical dynamics: Recovering Marcus theory with a Tully-style surface hopping methodarticle
2011Molecular conduction and reduced density matricesarticle
2009Probing nonequilibrium steady state transport via the reduced density matrixarticle
2009PHYS 465-Constructing diabatic states with Boys localizationarticle
2006PHYS 38-Near linear-scaling smooth local coupled cluster theory for electronic structure and potential use in quantum dynamicsarticle